GENERAL INFO

Title: 000243823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N6O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -904.174618895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4957 2.8447 0.7151 3.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6856 -106.0118 -114.1392 21.4764 7.2666 3.1704

JOB |

Energies

Energy Value Units
SCF Done: -904.174647204 Eh
Zero-point correction 0.233953 Eh
Thermal correction to Energy 0.250682 Eh
Thermal correction to Enthalpy 0.251626 Eh
Thermal correction to Gibbs Free Energy 0.189222 Eh
Sum of electronic and zero-point Energies -903.940694 Eh
Sum of electronic and thermal Energies -903.923965 Eh
Sum of electronic and thermal Enthalpies -903.923021 Eh
Sum of electronic and thermal Free Energies -903.985425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5826 2.8876 0.0138 3.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9960 -103.7291 -115.2422 -23.3373 -0.0396 0.0117

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